(E)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
Formula:C21H11N2OF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N2OF3S2 |
| Smiles | N#C/C(/c1nc(-c2cccs2)cs1)=C\c1ccc(-c2cc(C(F)(F)F)ccc2)o1 |
| InChI | InChI=1S/C21H11F3N2OS2/c22-21(23,24)15-4-1-3-13(9-15)18-7-6-16(27-18)10-14(11-25)20-26-17(12-29-20)19-5-2-8-28-19/h1-10,12H |
| InChIK | BJFYHFHBHTUOCG-UHFFFAOYSA-N |
| TotalMolweight | 428.457 |
| Molweight | 428.457 |
| MonoisotopicMass | 428.026487 |
| CLogP | 5.7236 |
| CLogS | -6.596 |
| H Acceptors | 3 |
| TotalSurfaceArea | 308.75 |
| Relative PSA | 0.25704 |
| PolarSurfaceArea | 106.3 |
| Druglikeness | -7.1802 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile | 2 - (E)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
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